6R54

Crystal structure of PPEP-1(E184A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-04-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.210, 71.940, 118.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.436 - 1.417
R-factor	0.1577
Rwork	0.157
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.007
RMSD bond angle	0.993
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XDS (Oct 15, 2015)
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.440	1.468
High resolution limit [Å]	1.417	1.417
Number of reflections	68916	5354
<I/σ(I)>	13.66
Completeness [%]	97.4
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.5 microl 12 mg per ml rPPEP-1 E184A in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 1.5 microl precipitant solution containing: 100 mM Tris pH 8.5, 1.8 M ammonium phosphate dibasic. Reservior volume: 200 microl